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11-(3,7-Dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 0506e213-9062-4c72-9797-1075919dbc92
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 11-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-19-28(38)27-29(39)21-15-22-25-26(23(36)16-24(37)33(25)42-35(22,6)7)32(21)40-31(27)20-13-14-34(4,5)41-30(19)20/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3
InChI Key UJHMTIUPFDVYQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38O7
Molecular Weight 570.70 g/mol
Exact Mass 570.26175355 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.81
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-(3,7-Dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.8245 82.45%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7311 73.11%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8251 82.51%
OATP1B3 inhibitior + 0.8621 86.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8064 80.64%
BSEP inhibitior + 0.9814 98.14%
P-glycoprotein inhibitior + 0.8256 82.56%
P-glycoprotein substrate + 0.6467 64.67%
CYP3A4 substrate + 0.6818 68.18%
CYP2C9 substrate - 0.5773 57.73%
CYP2D6 substrate - 0.8161 81.61%
CYP3A4 inhibition - 0.6021 60.21%
CYP2C9 inhibition + 0.5082 50.82%
CYP2C19 inhibition - 0.6144 61.44%
CYP2D6 inhibition - 0.8235 82.35%
CYP1A2 inhibition + 0.6557 65.57%
CYP2C8 inhibition + 0.6674 66.74%
CYP inhibitory promiscuity + 0.6324 63.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6200 62.00%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8648 86.48%
Skin irritation - 0.6887 68.87%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.5191 51.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7264 72.64%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.7682 76.82%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7619 76.19%
Acute Oral Toxicity (c) III 0.4177 41.77%
Estrogen receptor binding + 0.8331 83.31%
Androgen receptor binding + 0.7657 76.57%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.8331 83.31%
Aromatase binding + 0.7613 76.13%
PPAR gamma + 0.7479 74.79%
Honey bee toxicity - 0.6981 69.81%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.33% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 96.71% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.33% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.98% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.01% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.41% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.49% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.83% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.02% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.28% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.99% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.12% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.73% 80.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.27% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.51% 91.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.77% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.37% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 82.07% 94.75%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.68% 80.96%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.68% 85.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.42% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Artocarpus elasticus

Cross-Links

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PubChem 162992307
LOTUS LTS0138313
wikiData Q105273946